6-propoxy-2-N-(2,3,4-trifluorophenyl)-1,3,5-triazine-2,4-diamine

C12H12F3N5O — CID 80748779

IUPAC6-propoxy-2-N-(2,3,4-trifluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESCCCOc1nc(N)nc(Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C12H12F3N5O/c1-2-5-21-12-19-10(16)18-11(20-12)17-7-4-3-6(13)8(14)9(7)15/h3-4H,2,5H2,1H3,(H3,16,17,18,19,20)
InChIKeySTOTYRSKSBOSBA-UHFFFAOYSA-N
MW299.26 g/mol
LogP2.40
Rot. Bonds5

About 6-propoxy-2-N-(2,3,4-trifluorophenyl)-1,3,5-triazine-2,4-diamine

6-propoxy-2-N-(2,3,4-trifluorophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 80748779) has the molecular formula C12H12F3N5O and a molecular weight of 299.26 g/mol. Its IUPAC name is 6-propoxy-2-N-(2,3,4-trifluorophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-propoxy-2-N-(2,3,4-trifluorophenyl)-1,3,5-triazine-2,4-diamine
PubChem CID80748779
Molecular FormulaC12H12F3N5O
Molecular Weight299.26 g/mol
Exact Mass299.10
IUPAC Name6-propoxy-2-N-(2,3,4-trifluorophenyl)-1,3,5-triazine-2,4-diamine
SMILESCCCOc1nc(N)nc(Nc2ccc(F)c(F)c2F)n1
InChIInChI=1S/C12H12F3N5O/c1-2-5-21-12-19-10(16)18-11(20-12)17-7-4-3-6(13)8(14)9(7)15/h3-4H,2,5H2,1H3,(H3,16,17,18,19,20)
InChIKeySTOTYRSKSBOSBA-UHFFFAOYSA-N
XLogP2.40
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.26
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-propoxy-2-N-(2,3,4-trifluorophenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-propoxy-2-N-(2,3,4-trifluorophenyl)-1,3,5-triazine-2,4-diamine (CID 80748779) is 6-propoxy-2-N-(2,3,4-trifluorophenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-propoxy-2-N-(2,3,4-trifluorophenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-propoxy-2-N-(2,3,4-trifluorophenyl)-1,3,5-triazine-2,4-diamine is CCCOc1nc(N)nc(Nc2ccc(F)c(F)c2F)n1.
What is the InChIKey of 6-propoxy-2-N-(2,3,4-trifluorophenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is STOTYRSKSBOSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N5O/c1-2-5-21-12-19-10(16)18-11(20-12)17-7-4-3-6(13)8(14)9(7)15/h3-4H,2,5H2,1H3,(H3,16,17,18,19,20).
What are the key properties of 6-propoxy-2-N-(2,3,4-trifluorophenyl)-1,3,5-triazine-2,4-diamine?
6-propoxy-2-N-(2,3,4-trifluorophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 299.26 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propoxy-2-N-(2,3,4-trifluorophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80748779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).